(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C45H58N5O14S5+ — CID 89286843

About (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 89286843) has the molecular formula C45H58N5O14S5+ and a molecular weight of 1053.31 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 89286843
• Molecular Formula: C45H58N5O14S5+
• Molecular Weight: 1053.31 g/mol
• Exact Mass: 1052.26
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CN(CCCC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C45H57N5O14S5/c1-44(2)37-30-35(68(60,61)48(5)25-11-16-43(51)47-32-33-17-19-34(20-18-33)67(46,58)59)21-23-39(37)49(26-12-28-65(52,53)54)41(44)14-9-7-6-8-10-15-42-45(3,4)38-31-36(69(62,63)64)22-24-40(38)50(42)27-13-29-66(55,56)57/h6-10,14-15,17-24,30-31H,11-13,16,25-29,32H2,1-5H3,(H5-,46,47,51,52,53,54,55,56,57,58,59,62,63,64)/p+1
• InChIKey: QCFLTKWELFQBQT-UHFFFAOYSA-O
• XLogP: 4.58
• TPSA: 296.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.31
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 89286843) is (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CN(CCCC(=O)NCc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)O.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is QCFLTKWELFQBQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H57N5O14S5/c1-44(2)37-30-35(68(60,61)48(5)25-11-16-43(51)47-32-33-17-19-34(20-18-33)67(46,58)59)21-23-39(37)49(26-12-28-65(52,53)54)41(44)14-9-7-6-8-10-15-42-45(3,4)38-31-36(69(62,63)64)22-24-40(38)50(42)27-13-29-66(55,56)57/h6-10,14-15,17-24,30-31H,11-13,16,25-29,32H2,1-5H3,(H5-,46,47,51,52,53,54,55,56,57,58,59,62,63,64)/p+1.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1053.31 g/mol, XLogP of 4.58, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-[methyl-[4-oxo-4-[(4-sulfamoylphenyl)methylamino]butyl]sulfamoyl]-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 89286843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).